# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 15:43:40 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (2~{R},3~{S})-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]([C@@H](O)c1ccc(O)c(Cl)c1)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 F93  F93  '(2~{R},3~{S})-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-propanoic acid'  peptide  24  15  .  2022-03-18  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F93
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 F93  CZ   C   CR6    0   0.401  -49.4208  79.8557  122.2460
 F93  CE1  C   CR6    0  -0.151  -50.1261  81.0300  121.9918
 F93  CD1  C   CR16   0  -0.280  -50.3152  81.5026  120.7023
 F93  CG   C   CR6    0   0.034  -49.7980  80.8079  119.6168
 F93  CD2  C   CR16   0  -0.277  -49.0878  79.6353  119.8673
 F93  CE2  C   CR16   0  -0.326  -48.8998  79.1647  121.1534
 F93  CB   C   CH1    0   0.001  -50.0465  81.2578  118.1972
 F93  CA   C   CH1    0  -0.233  -51.2923  80.5665  117.6011
 F93  C    C   C      0   0.408  -51.4365  81.0033  116.1162
 F93  N    N   NH2    0  -0.789  -52.5214  80.7636  118.3392
 F93  OC   O   OH1    0  -0.661  -50.2465  82.6491  118.1033
 F93  OH   O   OH1    0  -0.611  -49.2102  79.3559  123.4734
 F93  O    O   O      0  -0.614  -50.4831  80.6891  115.3757
 F93  CL1  CL  CL     0  -0.122  -50.7889  81.9157  123.3334
 F93  OXT  O   OC    -1  -0.590  -52.4652  81.6248  115.7960
 F93  H1   H   HCR6   0   0.275  -50.8656  82.4225  120.5546
 F93  H2   H   HCR6   0   0.253  -48.6682  79.0772  119.0383
 F93  H3   H   HCR6   0   0.270  -48.3410  78.2540  121.3292
 F93  H4   H   HCH1   0   0.211  -49.1881  80.9404  117.5910
 F93  H5   H   HCH1   0   0.224  -51.0647  79.4940  117.6025
 F93  H6   H   HNH2   0   0.338  -52.3813  80.5884  119.3268
 F93  H7   H   HNH2   0   0.328  -52.8279  81.7226  118.2459
 F93  H9   H   HOH1   0   0.448  -49.4500  83.0944  118.4100
 F93  H10  H   HOH1   0   0.466  -49.6065  79.9172  124.1515

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 F93  O    C    deloc     1.231  0.020  1.231
 F93  C    CA   single    1.525  0.021  1.525
 F93  CA   CB   single    1.521  0.033  1.521
 F93  CA   N    single    1.458  0.019  1.458
 F93  OC   CB   single    1.409  0.020  1.409
 F93  CB   CG   single    1.510  0.020  1.510
 F93  CG   CD2  aromatic  1.394  0.020  1.394
 F93  CG   CD1  aromatic  1.389  0.020  1.389
 F93  CD2  CE2  aromatic  1.382  0.020  1.382
 F93  CD1  CE1  aromatic  1.386  0.020  1.386
 F93  CE2  CZ   aromatic  1.394  0.020  1.394
 F93  CE1  CZ   aromatic  1.393  0.020  1.393
 F93  CE1  CL1  single    1.739  0.020  1.739
 F93  CZ   OH   single    1.342  0.020  1.342
 F93  C    OXT  deloc     1.244  0.020  1.244
 F93  CD1  H1   single    0.930  0.020  1.080
 F93  CD2  H2   single    0.930  0.020  1.080
 F93  CE2  H3   single    0.930  0.020  1.080
 F93  CB   H4   single    0.970  0.020  1.090
 F93  CA   H5   single    0.970  0.020  1.090
 F93  N    H6   single    0.890  0.020  1.040
 F93  N    H7   single    0.890  0.020  1.040
 F93  OC   H9   single    0.850  0.020  0.980
 F93  OH   H10  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 F93  OH   CZ   CE2  118.28  3.000
 F93  OH   CZ   CE1  124.08  3.000
 F93  CE2  CZ   CE1  117.64  3.000
 F93  CL1  CE1  CD1  119.47  3.000
 F93  CL1  CE1  CZ   118.78  3.000
 F93  CD1  CE1  CZ   121.75  3.000
 F93  H1   CD1  CG   120.53  3.000
 F93  H1   CD1  CE1  119.09  3.000
 F93  CG   CD1  CE1  120.38  3.000
 F93  CB   CG   CD2  120.24  3.000
 F93  CD2  CG   CD1  118.05  3.000
 F93  CB   CG   CD1  121.65  3.000
 F93  H2   CD2  CE2  118.92  3.000
 F93  H2   CD2  CG   119.54  3.000
 F93  CE2  CD2  CG   121.53  3.000
 F93  H3   CE2  CD2  120.50  3.000
 F93  H3   CE2  CZ   118.85  3.000
 F93  CD2  CE2  CZ   120.65  3.000
 F93  H4   CB   OC   111.08  3.000
 F93  H4   CB   CA   106.75  3.000
 F93  OC   CB   CA   107.57  3.000
 F93  H4   CB   CG   107.73  3.000
 F93  OC   CB   CG   112.35  3.000
 F93  CA   CB   CG   111.24  3.000
 F93  H5   CA   N    107.99  3.000
 F93  H5   CA   C    107.18  3.000
 F93  N    CA   C    111.00  2.800
 F93  H5   CA   CB   105.66  3.000
 F93  N    CA   CB   110.40  1.500
 F93  C    CA   CB   110.50  1.500
 F93  OXT  C    O    127.24  3.000
 F93  OXT  C    CA   120.80  1.700
 F93  O    C    CA   120.80  1.700
 F93  H7   N    H6   107.22  3.000
 F93  H7   N    CA   109.85  3.000
 F93  H6   N    CA   110.87  3.000
 F93  H9   OC   CB   108.55  3.000
 F93  H10  OH   CZ   111.19  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 F93  CONST_01  CG   CD2  CE2  CZ     0.00  0.0  0
 F93  CONST_02  CG   CD1  CE1  CZ     0.00  0.0  0
 F93  CONST_03  CD2  CG   CD1  CE1    0.00  0.0  0
 F93  CONST_04  CD2  CE2  CZ   CE1    0.00  0.0  0
 F93  CONST_05  CE2  CD2  CG   CD1    0.00  0.0  0
 F93  CONST_06  CE2  CZ   CE1  CD1    0.00  0.0  0
 F93  CONST_07  CB   CG   CD1  CE1  180.00  0.0  0
 F93  CONST_08  OH   CZ   CE1  CD1  180.00  0.0  0
 F93  CONST_09  CL1  CE1  CD1  CG   180.00  0.0  0
 F93  CONST_10  OH   CZ   CE2  CD2  180.00  0.0  0
 F93  CONST_11  CB   CG   CD2  CE2  180.00  0.0  0
 F93  CONST_12  CL1  CE1  CZ   CE2  180.00  0.0  0
 F93  CONST_13  H2   CD2  CE2  CZ   180.00  0.0  0
 F93  CONST_14  H1   CD1  CE1  CZ   180.00  0.0  0
 F93  CONST_15  H3   CE2  CZ   CE1  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 F93  chir_01  CB  CA  OC  CG  negativ
 F93  chir_02  CA  N   CB  C   positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 F93  plan-1  CZ   0.020
 F93  plan-1  CE1  0.020
 F93  plan-1  CD1  0.020
 F93  plan-1  CG   0.020
 F93  plan-1  CD2  0.020
 F93  plan-1  CE2  0.020
 F93  plan-1  CB   0.020
 F93  plan-1  OH   0.020
 F93  plan-1  CL1  0.020
 F93  plan-1  H1   0.020
 F93  plan-1  H2   0.020
 F93  plan-1  H3   0.020
 F93  plan-2  CA   0.020
 F93  plan-2  C    0.020
 F93  plan-2  O    0.020
 F93  plan-2  OXT  0.020

